6533b836fe1ef96bd12a1636
RESEARCH PRODUCT
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
Michael HawlitzkyMatthias KrackJuergen HorbachJuergen HorbachSimona IspasKurt Bindersubject
Condensed Matter - Materials ScienceGermanium dioxideCar–Parrinello molecular dynamicsMaterials scienceDynamic structure factorRelaxation (NMR)Ab initioMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesThermodynamicsDisordered Systems and Neural Networks (cond-mat.dis-nn)Condensed Matter - Disordered Systems and Neural NetworksCondensed Matter Physicschemistry.chemical_compoundMolecular dynamicsgermaniamolecular dynamics simulationchemistryAb initio quantum chemistry methodsGeneral Materials SciencePair potentialdescription
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare our results to experiments and previous simulations. In addition, an ab initio method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO2, the structure predicted by CPMD is only slightly softer than that resulting from the classical MD. In contrast to earlier simulations, both the static structure and dynamic properties are in very good agreement with pertinent experimental data. MD simulations with the OE potential are also used to study the relaxation dynamics. As previously found for SiO2, for high temperatures the dynamics of molten GeO2 is compatible with a description in terms of mode coupling theory.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-01 |